Predicting Catalytic Activity in HER

Re-exploring a simple catalytical reaction data-first

Authors:  Frederik Cornelius Østergaard, Alexander Bagger and Jan Rossmeisl

Hydrogen Evolution Reaction (HER) is a prototype simple catalytical reaction with only a few steps and species involved, nevertheless, several models have been attempted for predicting catalyst activity. This study seeks to use a data-first approach by fitting hydrogen and hydroxide adsorption energies, ΔEH and ΔEOH, as well as work functions obtained using DFT to experimental data and correlating the outcome models with possible mechanisms for HER in acidic and alkaline conditions. Statistical proof is given for the importance of the work function as a descriptor in both acidic and alkaline, explaining the overestimation of Cu activity by ΔEH volcano models and predicting its overpotential required for a 1 mA cm-2 current density correctly within 0.1 eV. An oxophobic HER pathway is identified in alkaline conditions.

Data and Script